Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

Anders Steen Christensen; Casper Steinmann Svendsen; Dmitri G Fedorov; Jan Halborg Jensen

doi:10.1371/journal.pone.0088800

Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

Anders Steen Christensen, Casper Steinmann Svendsen, Dmitri G Fedorov, Jan Halborg Jensen

Department of Chemistry

7 Citations (Scopus)

451 Downloads (Pure)

Abstract

The frozen domain effective fragment molecular orbital method is extended to allow for the treatment of a single fragment at the MP2 level of theory. The approach is applied to the conversion of chorismate to prephenate by Chorismate Mutase, where the substrate is treated at the MP2 level of theory while the rest of the system is treated at the RHF level. MP2 geometry optimization is found to lower the barrier by up to 3.5 kcal/mol compared to RHF optimzations and ONIOM energy refinement and leads to a smoother convergence with respect to the basis set for the reaction profile. For double zeta basis sets the increase in CPU time relative to RHF is roughly a factor of two.

Original language	English
Article number	e88800
Journal	PloS one
Volume	9
Issue number	2
Number of pages	6
ISSN	1932-6203
DOIs	https://doi.org/10.1371/journal.pone.0088800
Publication status	Published - 18 Feb 2014

Keywords

Models, Molecular
Protein Multimerization
Protein Structure, Quaternary
Protein Structure, Tertiary
Proteins
Quantum Theory
Thermodynamics

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KW - Protein Structure, Quaternary

KW - Protein Structure, Tertiary

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KW - Quantum Theory

KW - Thermodynamics

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Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method

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Keywords

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